785 papers
This collection explores the fascinating intersection where the laws of physics meet the complex machinery of chemistry. Here, researchers investigate how quantum mechanics governs molecular bonds, how light interacts with matter at the atomic scale, and how fundamental forces shape chemical reactions. It is a realm where abstract mathematical models collide with tangible substances to reveal the hidden mechanisms driving our material world.
On Gist.Science, we process every new preprint in this category directly from arXiv to make these discoveries accessible to everyone. Whether you are a seasoned expert or a curious reader, you will find both plain-language explanations and detailed technical summaries for each paper. Below are the latest contributions from the community pushing the boundaries of physical chemistry.
This paper demonstrates that Markov state models applied to molecular dynamics simulations reveal counterintuitive, non-monotonic hydrogen reaction kinetics on rhodium nanoparticles driven by cooperative interactions and structural features, which standard transition state theory fails to predict.
This paper introduces stochastic tensor contraction as a highly efficient computational primitive that reduces the cost of high-order tensor operations in ab initio quantum chemistry, specifically enabling coupled cluster theory to achieve chemical accuracy with mean-field scaling and significantly outperforming existing local correlation approximations in both speed and error.
This study combines cryogenic non-contact atomic force microscopy and density functional theory to reveal how water adsorption on the wollastonite (100) surface transitions from lattice-following patterns to complex coexisting structures and finally to water clusters as coverage increases, driven by the competition between water-surface and water-water interactions.
This study introduces a facet-resolved adsorption energy distribution framework utilizing machine-learned force fields to analyze 1.4 million adsorption sites across diverse alloy surfaces, thereby identifying specific compositions and orientations that optimize both activity and methanol selectivity for CO hydrogenation.
This paper introduces an agentic search system leveraging large language models to automatically discover improved exchange-correlation functionals for density functional theory, which successfully identified a new functional outperforming the gold standard by ~9% while highlighting the critical need for explicit physical constraints to prevent AI from exploiting unphysical shortcuts.
This paper introduces a scalable, translationally invariant variational theory for ab initio polarons that combines momentum-projected wavefunctions with low-rank kernel factorization to accurately model carrier behavior across coupling regimes in the thermodynamic limit, revealing significant biases in existing diagrammatic Monte Carlo results for strong-coupling hole polarons in LiF.
This paper introduces a semi-local framework that integrates polarizable atomic multipoles with non-self-consistent linear response to enable machine learning interatomic potentials to accurately model long-range electrostatics and predict polarization-sensitive observables like Born effective charges and infrared spectra across diverse ionic and polar systems.
This paper demonstrates that irreversible reactions in chemical reaction networks and Markov chains generate emergent conservation laws and broken cycles, resolving a recent conundrum regarding non-integer conservation laws by deriving a new law that links conserved quantities, broken cycles, and a "co-production index" to correct existing undercounting methods.
This paper presents an efficient GPU-accelerated TDDFT implementation within the PySCF package that utilizes density fitting with minimal auxiliary basis sets and an approximate Z-vector solver to enable rapid fewest-switches surface hopping dynamics for medium-sized molecular systems with negligible accuracy loss.
This paper reports an improved Diatomic-In-Molecules (DIM) calculation for excited argon clusters that incorporates previously ignored strongly avoided crossings between 3p4s and 3p4p states to better understand the localization of excitation and the effect of diabatisation on cluster isomers.